About 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one
2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one (PubChem CID 77052908) has the molecular formula C11H18O2
and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one.
Molecular Properties
| Compound Name | 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one |
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| PubChem CID | 77052908 |
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| Molecular Formula | C11H18O2 |
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| Molecular Weight | 182.26 g/mol |
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| Exact Mass | 182.13 |
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| IUPAC Name | 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one |
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| SMILES | CCOC=C1C(=O)CC(C)CC1C |
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| InChI | InChI=1S/C11H18O2/c1-4-13-7-10-9(3)5-8(2)6-11(10)12/h7-9H,4-6H2,1-3H3 |
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| InChIKey | BXQAWMCZTJHZDI-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 182.26 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one (CID 77052908) is 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one is CCOC=C1C(=O)CC(C)CC1C.
What is the InChIKey of 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one?
The InChIKey is BXQAWMCZTJHZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-13-7-10-9(3)5-8(2)6-11(10)12/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one?
2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 77052908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).